[3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

C16H23ClN4O — CID 120752102

IUPAC[3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCc1ccccc1C1CC(C)N(Cc2noc(CN)n2)C1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-11-5-3-4-6-14(11)13-7-12(2)20(9-13)10-15-18-16(8-17)21-19-15;/h3-6,12-13H,7-10,17H2,1-2H3;1H
InChIKeyHHWCRVQFGQATHJ-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.64
Rot. Bonds4

About [3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

[3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (PubChem CID 120752102) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is [3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
PubChem CID120752102
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC Name[3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCc1ccccc1C1CC(C)N(Cc2noc(CN)n2)C1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-11-5-3-4-6-14(11)13-7-12(2)20(9-13)10-15-18-16(8-17)21-19-15;/h3-6,12-13H,7-10,17H2,1-2H3;1H
InChIKeyHHWCRVQFGQATHJ-UHFFFAOYSA-N
XLogP2.64
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95632842
[3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752190
[3-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752368
5-ethyl-3-[[(2S,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95773457
5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95773456
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-benzyl-N,2-dimethylpiperidin-4-amine
CID 120752901
[3-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120751532
[3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 114218062
[3-[(7-methyl-2,3-dihydroindol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120752275
[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120751780
2-amino-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124693064
2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 119331230

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The IUPAC name of [3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (CID 120752102) is [3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The canonical SMILES for [3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is Cc1ccccc1C1CC(C)N(Cc2noc(CN)n2)C1.Cl.
What is the InChIKey of [3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The InChIKey is HHWCRVQFGQATHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.ClH/c1-11-5-3-4-6-14(11)13-7-12(2)20(9-13)10-15-18-16(8-17)21-19-15;/h3-6,12-13H,7-10,17H2,1-2H3;1H.
What are the key properties of [3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
[3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 120752102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).